# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.53147940
_cell_length_b   15.94861407
_cell_length_c   46.05533083
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   81.96456893
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr162
_cell_volume   8386.92635439
_cell_formula_units_Z   162
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Zr  Zr1  1  0.379162  0.780337  0.312224  1
  Zr  Zr2  1  0.712495  0.447004  0.312224  1
  Zr  Zr3  1  0.828789  0.793091  0.281521  1
  Zr  Zr4  1  0.045829  0.113671  0.312224  1
  Zr  Zr5  1  0.162122  0.459758  0.281521  1
  Zr  Zr6  1  0.104274  0.792008  0.296762  1
  Zr  Zr7  1  0.495456  0.126425  0.281521  1
  Zr  Zr8  1  0.437608  0.458675  0.296762  1
  Zr  Zr9  1  0.770941  0.125342  0.296762  1
  Zr  Zr10  1  0.246501  0.613977  0.315932  1
  Zr  Zr11  1  0.579834  0.280644  0.315932  1
  Zr  Zr12  1  0.703242  0.628822  0.285551  1
  Zr  Zr13  1  0.913168  0.947310  0.315932  1
  Zr  Zr14  1  0.036576  0.295489  0.285551  1
  Zr  Zr15  1  0.975307  0.620379  0.299275  1
  Zr  Zr16  1  0.369909  0.962155  0.285551  1
  Zr  Zr17  1  0.308640  0.287046  0.299275  1
  Zr  Zr18  1  0.641973  0.953713  0.299275  1
  Zr  Zr19  1  0.186655  0.759789  0.362668  1
  Zr  Zr20  1  0.519989  0.426456  0.362668  1
  Zr  Zr21  1  0.643417  0.777409  0.329905  1
  Zr  Zr22  1  0.853322  0.093122  0.362668  1
  Zr  Zr23  1  0.976750  0.444076  0.329905  1
  Zr  Zr24  1  0.915302  0.767469  0.345816  1
  Zr  Zr25  1  0.310084  0.110742  0.329905  1
  Zr  Zr26  1  0.248635  0.434136  0.345816  1
  Zr  Zr27  1  0.581969  0.100803  0.345816  1
  Zr  Zr28  1  0.061528  0.592368  0.366233  1
  Zr  Zr29  1  0.394861  0.259035  0.366233  1
  Zr  Zr30  1  0.518621  0.605594  0.333865  1
  Zr  Zr31  1  0.728194  0.925702  0.366233  1
  Zr  Zr32  1  0.851954  0.272261  0.333865  1
  Zr  Zr33  1  0.788162  0.601764  0.350200  1
  Zr  Zr34  1  0.185288  0.938928  0.333865  1
  Zr  Zr35  1  0.121495  0.268431  0.350200  1
  Zr  Zr36  1  0.454829  0.935098  0.350200  1
  Zr  Zr37  1  0.997082  0.738797  0.413092  1
  Zr  Zr38  1  0.330415  0.405464  0.413092  1
  Zr  Zr39  1  0.455876  0.753601  0.379797  1
  Zr  Zr40  1  0.663749  0.072130  0.413092  1
  Zr  Zr41  1  0.789209  0.420268  0.379797  1
  Zr  Zr42  1  0.726405  0.746587  0.396912  1
  Zr  Zr43  1  0.122543  0.086934  0.379797  1
  Zr  Zr44  1  0.059738  0.413254  0.396912  1
  Zr  Zr45  1  0.393072  0.079920  0.396912  1
  Zr  Zr46  1  0.873864  0.570970  0.416519  1
  Zr  Zr47  1  0.207197  0.237637  0.416519  1
  Zr  Zr48  1  0.332524  0.584609  0.382998  1
  Zr  Zr49  1  0.540531  0.904303  0.416519  1
  Zr  Zr50  1  0.665858  0.251276  0.382998  1
  Zr  Zr51  1  0.602827  0.577984  0.400266  1
  Zr  Zr52  1  0.999191  0.917943  0.382998  1
  Zr  Zr53  1  0.936161  0.244650  0.400266  1
  Zr  Zr54  1  0.269494  0.911317  0.400266  1
  Zr  Zr55  1  0.808651  0.717327  0.463437  1
  Zr  Zr56  1  0.141984  0.383993  0.463437  1
  Zr  Zr57  1  0.267492  0.731461  0.429865  1
  Zr  Zr58  1  0.475318  0.050660  0.463437  1
  Zr  Zr59  1  0.600825  0.398128  0.429865  1
  Zr  Zr60  1  0.537653  0.724696  0.446786  1
  Zr  Zr61  1  0.934159  0.064794  0.429865  1
  Zr  Zr62  1  0.870986  0.391363  0.446786  1
  Zr  Zr63  1  0.204320  0.058030  0.446786  1
  Zr  Zr64  1  0.685555  0.549310  0.466672  1
  Zr  Zr65  1  0.018888  0.215977  0.466672  1
  Zr  Zr66  1  0.144643  0.563759  0.433189  1
  Zr  Zr67  1  0.352222  0.882644  0.466672  1
  Zr  Zr68  1  0.477977  0.230426  0.433189  1
  Zr  Zr69  1  0.414886  0.556293  0.449954  1
  Zr  Zr70  1  0.811310  0.897093  0.433189  1
  Zr  Zr71  1  0.748219  0.222960  0.449954  1
  Zr  Zr72  1  0.081553  0.889627  0.449954  1
  Zr  Zr73  1  0.620141  0.695745  0.513534  1
  Zr  Zr74  1  0.953474  0.362412  0.513534  1
  Zr  Zr75  1  0.079221  0.710076  0.480028  1
  Zr  Zr76  1  0.286808  0.029078  0.513534  1
  Zr  Zr77  1  0.412554  0.376743  0.480028  1
  Zr  Zr78  1  0.349595  0.702878  0.496771  1
  Zr  Zr79  1  0.745887  0.043410  0.480028  1
  Zr  Zr80  1  0.682929  0.369545  0.496771  1
  Zr  Zr81  1  0.016262  0.036212  0.496771  1
  Zr  Zr82  1  0.497332  0.527682  0.516757  1
  Zr  Zr83  1  0.830665  0.194348  0.516757  1
  Zr  Zr84  1  0.956411  0.542013  0.483251  1
  Zr  Zr85  1  0.163998  0.861015  0.516757  1
  Zr  Zr86  1  0.289745  0.208680  0.483251  1
  Zr  Zr87  1  0.226957  0.534880  0.500015  1
  Zr  Zr88  1  0.623078  0.875346  0.483251  1
  Zr  Zr89  1  0.560290  0.201547  0.500015  1
  Zr  Zr90  1  0.893624  0.868213  0.500015  1
  Zr  Zr91  1  0.431909  0.673999  0.563597  1
  Zr  Zr92  1  0.765242  0.340665  0.563597  1
  Zr  Zr93  1  0.890997  0.688448  0.530114  1
  Zr  Zr94  1  0.098576  0.007332  0.563597  1
  Zr  Zr95  1  0.224331  0.355114  0.530114  1
  Zr  Zr96  1  0.161666  0.681465  0.546831  1
  Zr  Zr97  1  0.557664  0.021781  0.530114  1
  Zr  Zr98  1  0.494999  0.348132  0.546831  1
  Zr  Zr99  1  0.828333  0.014798  0.546831  1
  Zr  Zr100  1  0.309060  0.506297  0.566920  1
  Zr  Zr101  1  0.642394  0.172964  0.566920  1
  Zr  Zr102  1  0.767901  0.520431  0.533349  1
  Zr  Zr103  1  0.975727  0.839630  0.566920  1
  Zr  Zr104  1  0.101235  0.187098  0.533349  1
  Zr  Zr105  1  0.038899  0.513062  0.550000  1
  Zr  Zr106  1  0.434568  0.853765  0.533349  1
  Zr  Zr107  1  0.372233  0.179728  0.550000  1
  Zr  Zr108  1  0.705566  0.846395  0.550000  1
  Zr  Zr109  1  0.244028  0.653149  0.613787  1
  Zr  Zr110  1  0.577361  0.319816  0.613787  1
  Zr  Zr111  1  0.702688  0.666788  0.580266  1
  Zr  Zr112  1  0.910695  0.986482  0.613787  1
  Zr  Zr113  1  0.036022  0.333455  0.580266  1
  Zr  Zr114  1  0.973725  0.659774  0.596520  1
  Zr  Zr115  1  0.369355  1.000122  0.580266  1
  Zr  Zr116  1  0.307058  0.326441  0.596520  1
  Zr  Zr117  1  0.640392  0.993108  0.596520  1
  Zr  Zr118  1  0.120676  0.484157  0.616988  1
  Zr  Zr119  1  0.454010  0.150824  0.616988  1
  Zr  Zr120  1  0.579470  0.498961  0.583693  1
  Zr  Zr121  1  0.787343  0.817491  0.616988  1
  Zr  Zr122  1  0.912804  0.165628  0.583693  1
  Zr  Zr123  1  0.850147  0.491171  0.599873  1
  Zr  Zr124  1  0.246137  0.832294  0.583693  1
  Zr  Zr125  1  0.183481  0.157838  0.599873  1
  Zr  Zr126  1  0.516814  0.824504  0.599873  1
  Zr  Zr127  1  0.057931  0.632164  0.662920  1
  Zr  Zr128  1  0.391265  0.298831  0.662920  1
  Zr  Zr129  1  0.515025  0.645390  0.630553  1
  Zr  Zr130  1  0.724598  0.965497  0.662920  1
  Zr  Zr131  1  0.848358  0.312056  0.630553  1
  Zr  Zr132  1  0.788390  0.635994  0.646585  1
  Zr  Zr133  1  0.181691  0.978723  0.630553  1
  Zr  Zr134  1  0.121724  0.302660  0.646585  1
  Zr  Zr135  1  0.455057  0.969327  0.646585  1
  Zr  Zr136  1  0.933135  0.460349  0.666881  1
  Zr  Zr137  1  0.266469  0.127016  0.666881  1
  Zr  Zr138  1  0.389897  0.477969  0.634117  1
  Zr  Zr139  1  0.599802  0.793682  0.666881  1
  Zr  Zr140  1  0.723230  0.144636  0.634117  1
  Zr  Zr141  1  0.661250  0.470289  0.650969  1
  Zr  Zr142  1  0.056564  0.811302  0.634117  1
  Zr  Zr143  1  0.994584  0.136955  0.650969  1
  Zr  Zr144  1  0.327917  0.803622  0.650969  1
  Zr  Zr145  1  0.873310  0.608936  0.711235  1
  Zr  Zr146  1  0.206643  0.275603  0.711235  1
  Zr  Zr147  1  0.330051  0.623781  0.680854  1
  Zr  Zr148  1  0.539977  0.942269  0.711235  1
  Zr  Zr149  1  0.663385  0.290448  0.680854  1
  Zr  Zr150  1  0.601246  0.617379  0.697511  1
  Zr  Zr151  1  0.996718  0.957114  0.680854  1
  Zr  Zr152  1  0.934579  0.284046  0.697511  1
  Zr  Zr153  1  0.267912  0.950712  0.697511  1
  Zr  Zr154  1  0.747763  0.444667  0.715264  1
  Zr  Zr155  1  0.081097  0.111333  0.715264  1
  Zr  Zr156  1  0.197390  0.457421  0.684562  1
  Zr  Zr157  1  0.414430  0.778000  0.715264  1
  Zr  Zr158  1  0.530724  0.124087  0.684562  1
  Zr  Zr159  1  0.472278  0.445750  0.700023  1
  Zr  Zr160  1  0.864057  0.790754  0.684562  1
  Zr  Zr161  1  0.805611  0.112416  0.700023  1
  Zr  Zr162  1  0.138945  0.779083  0.700023  1
